Gaussian 09 GINC-KIMIK2023 CBGUSER 000244469 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.0418999999998 0 1 AuxInfo=1/0/N:14,13,11,9,7,6,4,5,8,10,12,16,15,1,3,2/CRV:1.3,2.3,13.3,15.1/rA:39BrOO1CCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s8;s9;s2s10;s11;s13;s2s3;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13347.inp" -scrdir="/scratch/" chk=000244469.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244469 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 12 15 15 5 6 17 18 8 19 20 7 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 33 34 14 35 36 37 16 38 39 1.9429 1.4641 1.373 1.2048 1.5346 1.5347 1.1071 1.1073 1.5347 1.1072 1.1077 1.5347 1.1073 1.1072 1.5343 1.1072 1.1072 1.5327 1.1081 1.1075 1.5358 1.1077 1.1072 1.5247 1.1107 1.1081 1.5005 1.1089 1.111 1.1051 1.1038 1.3316 1.0919 1.0798 1.0796 1.5036 1.109 1.1102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 12 5 5 5 6 6 17 4 4 4 8 8 19 4 4 4 7 7 21 6 6 6 9 9 23 5 5 5 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 2 2 2 10 10 33 11 11 14 13 13 36 2 2 3 1 1 1 15 15 38 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 6 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 10 33 34 33 34 34 14 35 35 36 37 37 3 16 16 15 38 39 38 39 39 118.099 111.3652 109.9377 109.895 109.8502 109.8317 105.8116 111.3637 109.885 109.8536 109.949 109.8575 105.7814 111.408 109.8714 109.8993 109.8701 109.8597 105.779 111.3635 109.8679 109.8811 109.8882 109.898 105.792 111.1938 109.7121 109.7906 109.9131 110.0818 106.0178 111.4088 109.9963 109.9127 109.5462 109.9808 105.8451 110.9443 110.2764 110.4864 109.5124 109.7815 105.7059 111.6158 109.7841 110.0575 111.0526 108.7856 105.353 109.3172 100.8156 108.7762 113.4863 112.8679 110.815 123.6992 114.8482 121.4477 123.1998 123.9589 112.8413 123.2465 107.9322 128.8131 109.4415 108.3114 108.1321 110.5217 111.9515 108.3829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 15 15 15 12 12 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 31 31 32 32 11 11 35 35 2 2 2 3 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 12 12 12 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 10 33 34 3 16 8 19 20 8 19 20 8 19 20 7 21 22 7 21 22 7 21 22 10 25 26 10 25 26 10 25 26 9 23 24 9 23 24 9 23 24 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 2 33 34 2 33 34 2 33 34 14 35 14 35 14 35 36 37 36 37 1 38 39 1 38 39 -79.3427 160.8617 44.3064 1.5944 -179.366 -179.9735 57.9487 -58.0333 58.0366 -64.0411 179.9769 -58.0365 179.8858 63.9038 -179.9847 58.0171 -57.9806 -57.9443 -179.9424 64.0599 58.0416 -63.9566 -179.9543 -179.9011 58.2981 -57.8338 -57.8604 -179.6613 64.2069 58.1609 -63.64 -179.7718 179.9518 57.9629 -58.0379 -58.0493 179.9618 63.961 57.9247 -64.0642 179.935 179.9953 -58.3303 57.8278 -58.0275 63.6469 179.805 57.9948 179.6692 -64.1727 -179.4032 -57.8916 58.6019 -57.7194 63.7923 -179.7143 58.6987 -179.7897 -63.2962 179.7705 56.1857 -59.3372 57.8352 -65.7495 178.7275 -58.1014 178.3139 62.7909 -170.0429 -58.3815 68.7585 67.9984 179.6598 -53.2002 -47.6376 64.0237 -168.8363 -137.0011 43.7962 -14.1373 166.66 101.3679 -77.8348 -178.9865 1.0439 0.1655 -179.8041 104.573 -136.2258 -15.3004 -76.4578 42.7434 163.6688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 211 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10011 NPrTT= 48906 LenC2= 7734 LenP2D= 24256. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 1.22D-03 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00186 0.00262 0.00305 0.00307 0.00308 0.00311 0.00319 0.00374 0.00418 0.00885 0.01681 0.02278 0.02965 0.03018 0.03421 0.03424 0.03431 0.03450 0.03455 0.03497 0.03710 0.04071 0.04419 0.04769 0.04774 0.04776 0.04779 0.04792 0.04823 0.04882 0.05060 0.05386 0.05584 0.06555 0.07580 0.08086 0.08327 0.08346 0.08382 0.08411 0.08414 0.08419 0.09374 0.11783 0.12037 0.12207 0.12223 0.12250 0.12268 0.12274 0.12285 0.12865 0.13639 0.14873 0.15530 0.15985 0.16007 0.16037 0.16572 0.21353 0.21669 0.21903 0.21908 0.21911 0.21916 0.21955 0.22004 0.22063 0.22757 0.23679 0.24202 0.25199 0.27238 0.28800 0.28995 0.28998 0.29000 0.29024 0.29119 0.29981 0.30846 0.32211 0.32469 0.32478 0.32602 0.32662 0.32722 0.32802 0.32805 0.32846 0.32857 0.32874 0.32888 0.32894 0.32896 0.32896 0.32901 0.32902 0.32920 0.33078 0.33127 0.33248 0.33616 0.34641 0.36030 0.37318 0.37391 0.49764 0.59452 0.93876 RFO step: Lambda=-1.14685342D-08. 1 2 0.00071491 0.00000022 0.00000012 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.83167 2.83134 2.62547 2.36635 2.91997 2.92026 2.09808 2.09772 2.92057 2.09739 2.09704 2.92020 2.09788 2.09764 2.91969 2.09790 2.09826 2.92373 2.09674 2.09787 2.93403 2.09447 2.09753 2.89813 2.09086 2.09233 2.86121 2.09294 2.10006 2.08320 2.08830 2.56451 2.08346 2.07117 2.07397 2.86512 2.07359 2.07482 2.03372 1.97682 1.90738 1.90741 1.90677 1.90673 1.85476 1.97318 1.90798 1.90809 1.90779 1.90703 1.85610 1.97620 1.90732 1.90782 1.90679 1.90731 1.85445 1.97574 1.90754 1.90787 1.90783 1.90665 1.85428 1.96750 1.90526 1.90533 1.91133 1.91267 1.85854 1.97004 1.91579 1.90864 1.90336 1.90596 1.85658 1.94239 1.91399 1.91592 1.90658 1.90645 1.87731 1.96838 1.91451 1.88858 1.91784 1.90834 1.86297 1.94061 1.80532 1.89233 1.95261 1.94146 1.92632 2.19227 2.01673 2.07415 2.12445 2.12090 2.03784 2.17500 1.92451 2.18367 1.91603 1.83971 1.84200 1.93144 1.95710 1.97110 -1.53258 2.65218 0.60700 0.03732 -3.10489 3.13928 1.00988 -1.01540 1.00915 -1.12025 3.13765 -1.01381 3.13998 1.11470 -3.14025 1.01325 -1.00952 -1.00977 -3.13946 1.12095 1.01246 -1.11723 -3.14000 3.13807 1.00993 -1.01521 -1.01561 3.13944 1.11430 1.00897 -1.11917 3.13887 -3.13661 1.01571 -1.00701 -1.00662 -3.13749 1.12298 1.01557 -1.11530 -3.13802 -3.13770 -1.01049 1.02009 -1.00700 1.12021 -3.13239 1.01520 -3.14078 -1.11019 3.12563 -1.04598 1.01293 -1.03285 1.07872 3.13763 0.99986 3.11144 -1.11284 -3.08568 1.05375 -0.97241 1.06331 -1.08044 -3.10661 -0.95877 -3.10253 1.15450 -3.07932 -1.07043 1.09290 1.08796 3.09685 -1.02301 -0.96108 1.04781 -3.07205 -2.12532 1.00731 0.01658 -3.13398 2.05589 -1.09467 3.13602 -0.00602 0.00366 -3.13838 1.50279 -2.75691 -0.53883 -1.63943 0.38406 2.60214 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 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0.00021 0.00020 0.00021 0.00014 0.00015 0.00014 0.00015 0.00016 0.00016 0.00014 0.00014 0.00014 0.00008 0.00008 0.00012 0.00008 0.00009 0.00012 0.00008 0.00008 0.00011 0.00017 0.00016 0.00019 0.00016 0.00015 0.00018 0.00017 0.00016 0.00019 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00004 -0.00017 -0.00016 -0.00022 -0.00017 -0.00016 -0.00021 -0.00019 -0.00018 -0.00024 -0.00030 -0.00028 -0.00028 -0.00029 -0.00027 -0.00027 -0.00029 -0.00027 -0.00027 -0.00008 -0.00009 -0.00004 -0.00010 -0.00011 -0.00007 -0.00004 -0.00005 0.00000 -0.00078 -0.00063 -0.00078 -0.00064 -0.00082 -0.00067 0.00018 0.00005 0.00003 -0.00010 0.00022 0.00027 0.00011 0.00017 0.00022 0.00006 0.00011 0.00005 -0.00006 -0.00005 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00008 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00009 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00004 0.00000 0.00000 -0.00004 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00004 -0.00001 0.00001 -0.00004 0.00006 -0.00007 0.00005 0.00000 0.00003 0.00000 -0.00002 -0.00006 -0.00008 -0.00006 -0.00003 0.00010 0.00001 0.00005 0.00000 -0.00004 0.00004 0.00006 0.00005 -0.00012 0.00004 -0.00007 0.00002 -0.00010 0.00002 0.00004 0.00004 0.00005 -0.00007 -0.00095 -0.00100 -0.00101 0.00010 0.00005 0.00041 0.00040 0.00041 0.00038 0.00037 0.00038 0.00042 0.00041 0.00042 0.00019 0.00021 0.00020 0.00021 0.00023 0.00023 0.00018 0.00019 0.00019 0.00018 0.00019 0.00021 0.00019 0.00020 0.00022 0.00018 0.00020 0.00022 0.00040 0.00037 0.00041 0.00038 0.00035 0.00039 0.00039 0.00036 0.00040 0.00012 0.00012 0.00010 0.00015 0.00015 0.00013 0.00012 0.00012 0.00010 -0.00019 -0.00023 -0.00031 -0.00019 -0.00022 -0.00030 -0.00022 -0.00026 -0.00034 -0.00011 -0.00014 -0.00008 -0.00011 -0.00014 -0.00008 -0.00010 -0.00013 -0.00007 -0.00059 -0.00065 -0.00050 -0.00057 -0.00063 -0.00049 -0.00050 -0.00056 -0.00042 -0.00080 -0.00064 -0.00076 -0.00061 -0.00085 -0.00069 0.00019 0.00007 0.00003 -0.00009 0.00084 0.00083 0.00082 0.00079 0.00078 0.00077 3.83178 2.83139 2.62540 2.36630 2.91999 2.92027 2.09808 2.09772 2.92056 2.09738 2.09704 2.92021 2.09788 2.09763 2.91969 2.09790 2.09826 2.92374 2.09673 2.09787 2.93400 2.09447 2.09753 2.89811 2.09087 2.09232 2.86123 2.09295 2.10007 2.08320 2.08830 2.56450 2.08346 2.07118 2.07398 2.86514 2.07359 2.07482 2.03373 1.97690 1.90736 1.90739 1.90676 1.90670 1.85475 1.97315 1.90800 1.90810 1.90780 1.90704 1.85609 1.97616 1.90732 1.90784 1.90680 1.90733 1.85444 1.97582 1.90752 1.90784 1.90781 1.90663 1.85426 1.96754 1.90526 1.90533 1.91130 1.91268 1.85852 1.97002 1.91580 1.90864 1.90337 1.90598 1.85656 1.94243 1.91398 1.91593 1.90654 1.90652 1.87724 1.96843 1.91451 1.88861 1.91784 1.90832 1.86291 1.94053 1.80526 1.89230 1.95271 1.94147 1.92637 2.19227 2.01669 2.07419 2.12451 2.12095 2.03773 2.17505 1.92444 2.18370 1.91593 1.83973 1.84204 1.93149 1.95715 1.97103 -1.53354 2.65118 0.60599 0.03742 -3.10484 3.13969 1.01028 -1.01499 1.00953 -1.11988 3.13803 -1.01339 3.14039 1.11512 -3.14005 1.01346 -1.00932 -1.00956 -3.13923 1.12118 1.01264 -1.11704 -3.13981 3.13824 1.01012 -1.01500 -1.01542 3.13964 1.11452 1.00915 -1.11898 3.13909 -3.13621 1.01608 -1.00660 -1.00624 -3.13713 1.12337 1.01596 -1.11493 -3.13762 -3.13758 -1.01038 1.02019 -1.00685 1.12036 -3.13226 1.01532 -3.14066 -1.11010 3.12543 -1.04621 1.01262 -1.03304 1.07850 3.13733 0.99964 3.11118 -1.11318 -3.08579 1.05361 -0.97250 1.06320 -1.08059 -3.10669 -0.95887 -3.10266 1.15442 -3.07990 -1.07107 1.09240 1.08739 3.09622 -1.02350 -0.96158 1.04725 -3.07247 -2.12611 1.00667 0.01582 -3.13459 2.05504 -1.09536 3.13620 -0.00595 0.00368 -3.13847 1.50362 -2.75608 -0.53801 -1.63864 0.38484 2.60291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.002559 0.000715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.635868e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 12 15 15 5 6 17 18 8 19 20 7 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 33 34 14 35 36 37 16 38 39 2.0276 1.4983 1.3893 1.2522 1.5452 1.5453 1.1103 1.1101 1.5455 1.1099 1.1097 1.5453 1.1102 1.11 1.545 1.1102 1.1103 1.5472 1.1095 1.1101 1.5526 1.1083 1.11 1.5336 1.1064 1.1072 1.5141 1.1075 1.1113 1.1024 1.1051 1.3571 1.1025 1.096 1.0975 1.5162 1.0973 1.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 12 5 5 5 6 6 17 4 4 4 8 8 19 4 4 4 7 7 21 6 6 6 9 9 23 5 5 5 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 2 2 2 10 10 33 11 11 14 13 13 36 2 2 3 1 1 1 15 15 38 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 6 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 10 33 34 33 34 34 14 35 35 36 37 37 3 16 16 15 38 39 38 39 39 116.5238 113.2635 109.2849 109.2866 109.2497 109.2474 106.27 113.055 109.3194 109.3257 109.3083 109.2648 106.3467 113.2277 109.2815 109.31 109.2508 109.2811 106.2519 113.2014 109.2937 109.3131 109.3105 109.243 106.2424 112.7293 109.1631 109.1676 109.5112 109.5882 106.4866 112.875 109.7669 109.3569 109.0545 109.2032 106.3742 111.2908 109.6638 109.7741 109.239 109.2316 107.5617 112.7797 109.6936 108.2077 109.8842 109.3399 106.7405 111.1885 103.4373 108.4226 111.8763 111.2376 110.3699 125.608 115.5501 118.84 121.7218 121.5184 116.7598 124.6185 110.2662 125.1153 109.7805 105.4074 105.5388 110.6636 112.1334 112.9358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 15 12 12 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 31 31 32 32 11 11 35 35 2 2 2 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 12 12 12 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 10 33 34 3 16 8 19 20 8 19 20 8 19 20 7 21 22 7 21 22 7 21 22 10 25 26 10 25 26 10 25 26 9 23 24 9 23 24 9 23 24 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 2 33 34 2 33 34 2 33 34 14 35 14 35 14 35 36 37 36 37 1 38 39 1 38 -87.8104 151.9588 34.7785 2.1385 -177.8972 179.8672 57.8616 -58.1783 57.8198 -64.1858 179.7742 -58.0869 179.9074 63.8675 -179.9229 58.0551 -57.8413 -57.8558 -179.8778 64.2258 58.0095 -64.0126 -179.9089 179.7981 57.8646 -58.1672 -58.1901 179.8764 63.8447 57.8095 -64.1239 179.8443 -179.7144 58.196 -57.6974 -57.6752 -179.7648 64.3418 58.1878 -63.9017 -179.7952 -179.7769 -57.8971 58.4468 -57.6967 64.1831 -179.473 58.167 -179.9532 -63.6093 179.0853 -59.9305 58.0365 -59.178 61.8062 179.7732 57.288 178.2722 -63.7608 -176.7965 60.3754 -55.7152 60.9233 -61.9049 -177.9954 -54.9336 -177.7617 66.1477 -176.4319 -61.3309 62.6186 62.3354 177.4363 -58.6142 -55.0659 60.0351 -176.0154 -121.7716 57.7147 0.95 -179.5637 117.7937 -62.72 179.6805 -0.3451 0.2096 -179.816 86.1034 -157.9593 -30.8725 -93.9325 22.0048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.0418999999998 AuxInfo=1/0/N:14,13,11,9,7,6,4,5,8,10,12,16,15,1,3,2/CRV:1.3,2.3,13.3,15.1/rA:39BrOO1CCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s8;s9;s2s10;s11;s13;s2s3;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.589985 0.000000 3.445820 2.269476 0.000000 9.707585 6.287375 6.702582 0.000000 8.355802 4.963821 5.362947 1.534599 0.000000 10.871537 7.497032 7.766315 1.534672 2.534994 0.000000 12.208575 8.805328 9.105828 2.535706 3.900130 1.534679 0.000000 7.231275 3.793649 4.449055 2.535014 1.534722 3.899755 5.070720 0.000000 13.394320 10.030858 10.233331 3.899849 5.069734 2.534741 1.534316 6.396318 0.000000 5.860728 2.438247 3.175234 3.896235 2.530907 5.065900 6.393115 1.532734 7.600639 0.000000 14.722014 11.331708 11.566400 5.072030 6.397847 3.900967 2.536324 7.607043 1.535768 8.912447 0.000000 4.828041 1.464093 2.738083 5.053850 3.883358 6.379934 7.589549 2.518852 8.898173 1.524674 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2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.21362 0.77139 1.05465 1.24471 1.35953 0.27959 0.43012 0.52558 0.02569 0.02042 0.02220 1.13236 0.85932 0.95145 0.87217 1.10633 1.16086 1.17242 0.29314 0.36806 0.31887 1.13245 0.85922 0.97459 0.83567 1.18953 1.10559 1.11653 0.36184 0.37508 0.23509 1.17429 0.81420 0.72392 0.61264 0.86654 0.88091 0.91455 0.05007 0.14294 0.21283 1.17429 0.81420 0.72403 0.61421 0.86467 0.88002 0.91673 0.04844 0.13948 0.21537 1.17429 0.81420 0.72388 0.61299 0.86658 0.88063 0.91467 0.05012 0.14363 0.21316 1.17429 0.81420 0.72409 0.61244 0.86678 0.88074 0.91458 0.04884 0.14038 0.20641 1.17428 0.81422 0.72272 0.62070 0.86174 0.88457 0.91807 0.04726 0.14097 0.20767 1.17429 0.81422 0.72509 0.61072 0.86131 0.88263 0.91654 0.04092 0.14551 0.21858 1.17426 0.81421 0.72504 0.61257 0.85874 0.88273 0.93513 0.03939 0.13526 0.20333 1.17426 0.81420 0.72691 0.63625 0.87266 0.88598 0.92068 0.07868 0.13549 0.21520 1.17443 0.81410 0.75019 0.62652 0.74757 0.85473 0.98378 0.03852 0.11377 0.22780 1.17447 0.81410 0.76312 0.42730 0.89806 0.83165 0.85487 0.00854 0.12706 0.12938 1.17440 0.81424 0.75409 0.57326 0.91722 0.85602 0.86744 0.17078 0.26862 0.22434 1.17454 0.81404 0.80916 0.17082 0.85562 0.79429 0.83685 0.03463 0.11780 0.05093 1.17431 0.81415 0.71799 0.89259 0.77888 0.89684 0.97440 0.07940 0.19335 0.29273 0.51532 0.28565 0.51513 0.28411 0.51508 0.28446 0.51464 0.28020 0.51512 0.28538 0.51519 0.28479 0.51526 0.28546 0.51494 0.28922 0.51408 0.28037 0.51482 0.28576 0.51403 0.27367 0.51541 0.28659 0.51008 0.24875 0.51174 0.27687 0.51271 0.27889 0.50997 0.28480 0.51501 0.25719 0.51160 0.25480 0.51946 0.26153 0.52106 0.26112 0.52101 0.25565 0.50164 0.20356 0.50126 0.19068 1.7697 0.3929 -1.8451 2.5866 -135.4280 -103.9937 -113.4003 -5.4487 9.8029 0.7344 -17.8207 13.6137 4.2070 -5.4487 9.8029 0.7344 223.6375 -25.4827 -64.2926 16.1875 23.5685 -70.2445 79.3871 -13.4857 -14.0242 15.6316 -21812.0006 -401.6718 -392.2035 127.6253 458.8478 125.6363 -40.4323 421.0315 -43.2999 -3259.2412 -3537.2728 -120.6153 42.2960 122.4053 60.6839 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.0418999999998 AuxInfo=1/0/N:14,13,11,9,7,6,4,5,8,10,12,16,15,1,3,2/CRV:1.3,2.3,13.3,15.1/rA:39BrOO1CCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s8;s9;s2s10;s11;s13;s2s3;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.493246 0.000000 3.674181 2.339880 0.000000 9.810723 6.415917 6.857691 0.000000 8.496939 5.074981 5.583545 1.545183 0.000000 11.070532 7.655596 8.016362 1.545334 2.581054 0.000000 12.379975 8.981723 9.315464 2.580622 3.963450 1.545302 0.000000 7.253166 3.873383 4.544350 2.578092 1.545497 3.961993 5.158709 0.000000 13.645589 10.235407 10.517930 3.962713 5.161032 2.579981 1.545034 6.505017 0.000000 5.935803 2.501573 3.381716 3.958445 2.574893 5.155945 6.502329 1.547170 7.735921 0.000000 14.954199 11.555492 11.826918 5.161837 6.509665 3.966148 2.581227 7.739911 1.552620 9.068615 0.000000 4.757468 1.498281 2.787467 5.121427 3.929834 6.471536 7.701997 2.543394 9.034473 1.533623 10.283155 0.000000 16.191826 12.788886 13.011533 6.476049 7.714302 5.133499 3.930396 9.039587 2.554114 10.289064 1.514086 11.576145 0.000000 17.257184 13.814306 14.174145 7.522284 8.760937 6.196178 4.988707 10.077275 3.656653 11.327086 2.554763 12.606883 1.357081 0.000000 2.913893 1.389337 1.252217 7.101467 5.735764 8.279687 9.630399 4.635047 10.839599 3.255656 12.182588 2.456477 13.375271 14.472785 0.000000 2.027634 2.385008 2.459871 8.469427 7.041137 9.581894 10.982947 6.018023 12.138277 4.550599 13.523888 3.782315 14.674167 15.748553 1.516157 0.000000 9.988726 6.579262 7.317699 1.110258 2.180238 2.179914 2.808175 2.805154 4.251323 4.247936 5.277533 5.233267 6.663826 7.578931 7.433919 8.784826 0.000000 9.858236 6.607949 6.756007 1.110064 2.180116 2.179741 2.809268 2.807203 4.249048 4.247165 5.278248 5.241576 6.641687 7.770032 7.166306 8.610192 1.776371 0.000000 8.652338 5.182111 6.012815 2.180411 1.109890 2.809737 4.251381 2.180543 5.280129 2.803439 6.690063 4.218978 7.805844 8.749895 5.964052 7.125203 2.536413 3.095739 0.000000 8.498448 5.215693 5.312224 2.180354 1.109704 2.812243 4.253854 2.179842 5.281096 2.799677 6.692833 4.225824 7.789766 8.918743 5.624359 6.906596 3.095787 2.534175 1.776680 0.000000 11.075294 7.752821 7.833162 2.180248 2.810799 1.110153 2.179823 4.252215 2.806040 5.274550 4.254906 6.658606 5.240737 6.412140 8.206240 9.486777 3.095571 2.534281 3.134256 2.585266 0.000000 11.190289 7.727061 8.321071 2.180522 2.809523 1.110023 2.180119 4.250173 2.810482 5.273808 4.255682 6.651143 5.269935 6.180441 8.439452 9.643837 2.536225 3.095525 2.581124 3.135785 1.776044 0.000000 12.522821 9.100199 9.660778 2.811490 4.252400 2.180385 1.110161 5.277573 2.180367 6.683562 2.805506 7.778364 4.231595 5.072072 9.879341 11.228827 2.581784 3.136597 4.444181 4.788856 3.095581 2.534169 0.000000 12.416663 9.118826 9.240706 2.807963 4.251017 2.180776 1.110349 5.275522 2.179633 6.681215 2.808234 7.780936 4.200121 5.356615 9.677826 11.091526 3.128836 2.579137 4.785516 4.446582 2.537162 3.096087 1.776201 0.000000 7.320729 4.186735 4.393324 2.803390 2.178405 4.246770 5.273303 1.109545 6.680115 2.184381 7.814569 2.779917 9.155739 10.260147 4.737408 6.218135 3.125110 2.574784 3.094282 2.533176 4.441899 4.781722 5.453808 5.153897 0.000000 7.495521 4.141090 5.216425 2.806077 2.178907 4.247274 5.274287 1.110143 6.681968 2.185821 7.815272 2.766243 9.172248 10.116447 5.132914 6.456509 2.575143 3.132511 2.532398 3.094291 4.784150 4.439094 5.156911 5.452510 1.778378 0.000000 13.751769 10.298086 10.759143 4.259315 5.287204 2.815099 2.184908 6.693601 1.108344 7.823722 2.182350 9.173401 2.806833 3.620020 10.970162 12.195228 4.454960 4.790983 5.170874 5.466325 3.132346 2.589767 2.542459 3.098175 7.040756 6.815993 0.000000 13.652097 10.311593 10.380903 4.252864 5.283545 2.813616 2.180824 6.688095 1.109966 7.818925 2.185486 9.171817 2.763311 4.012602 10.786471 12.066911 4.787693 4.440684 5.465704 5.167808 2.582570 3.142145 3.096328 2.532387 6.806347 7.037642 1.775971 0.000000 5.920541 2.764063 2.890075 4.258430 2.821818 5.293127 6.697059 2.184033 7.833896 1.106434 9.215576 2.166669 10.362777 11.467606 3.039123 4.329071 4.792207 4.443419 3.153941 2.591591 5.176788 5.477366 7.049527 6.816247 2.528655 3.099950 7.966882 7.759240 0.000000 6.149453 2.706437 4.043656 4.252752 2.808903 5.279762 6.687820 2.186033 7.821672 1.107211 9.205094 2.167151 10.363706 11.324921 3.635049 4.671610 4.448698 4.786759 2.580980 3.126552 5.457765 5.162092 6.814339 7.038751 3.100562 2.545202 7.751814 7.947848 1.785887 0.000000 15.094856 11.668313 12.124017 5.304677 6.708248 4.269790 2.833574 7.843033 2.190030 9.219336 1.107536 10.363734 2.158655 2.681695 12.401434 13.743169 5.185617 5.489799 6.826618 7.062208 4.802249 4.453420 2.603891 3.166064 7.965656 7.760686 2.527735 3.101427 9.493888 9.312751 0.000000 14.947000 11.624582 11.734609 5.240853 6.653730 4.223742 2.774899 7.779089 2.173453 9.161079 1.111305 10.302824 2.154512 3.246047 12.184943 13.577929 5.411825 5.120321 7.008371 6.787481 4.426841 4.762853 3.087514 2.541296 7.694970 7.893956 3.088319 2.539336 9.269710 9.427472 1.780639 0.000000 5.072963 2.056145 3.772017 5.292179 4.260905 6.696071 7.831933 2.826743 9.210423 2.197072 10.391874 1.102383 11.728767 12.686061 3.269227 4.400752 5.169338 5.480897 4.441556 4.797011 7.052437 6.812536 7.751002 7.958494 3.167382 2.594318 9.305855 9.475042 3.099078 2.530403 10.354614 10.445312 0.000000 4.783397 2.124275 2.462921 5.299952 4.268276 6.706946 7.842914 2.828750 9.221810 2.191124 10.404203 1.105081 11.729217 12.816868 2.567939 4.017398 5.477828 5.185216 4.798126 4.457163 6.832062 7.056061 7.966386 7.764340 2.610466 3.155695 9.487676 9.314308 2.512886 3.096123 10.524442 10.305418 1.812327 0.000000 16.273948 12.926281 12.979901 6.735549 7.875195 5.335179 4.299312 9.249383 2.868723 10.428863 2.224402 11.760130 1.102522 2.121477 13.410033 14.692132 7.090636 6.844820 8.007769 7.794111 5.209077 5.528836 4.835723 4.472158 9.326344 9.508339 3.201109 2.626776 10.385281 10.534361 3.121774 2.586755 12.011881 11.879450 0.000000 18.142713 14.707245 15.021235 8.472495 9.651865 7.087144 5.959737 11.014582 4.542889 12.217239 3.550133 13.536538 2.146402 1.096017 15.331483 16.581101 8.584960 8.729141 9.609198 9.741334 7.203219 7.028791 6.116659 6.321395 11.209948 11.097918 4.440213 4.723270 12.307255 12.189664 3.774495 4.165974 13.650507 13.757606 2.465410 0.000000 17.337321 13.871319 14.383907 7.598745 8.882927 6.380602 5.119171 10.125650 3.983247 11.414741 2.827858 12.636499 2.145555 1.097500 14.618571 15.897573 7.494081 7.891276 8.830303 9.172255 6.772745 6.307057 4.960800 5.544637 10.343369 10.044143 3.857737 4.586003 11.658701 11.380858 2.496768 3.559660 12.620010 12.877300 3.111235 1.867873 0.000000 2.549040 3.304521 2.652717 8.981174 7.538069 10.010141 11.432628 6.634361 12.524562 5.177110 13.933308 4.586893 15.029877 16.142367 2.162626 1.097299 9.406896 9.078772 7.658413 7.249816 9.798157 10.101054 11.770845 11.509606 6.769683 7.202203 12.604463 12.359367 4.738264 5.342117 14.230374 13.964827 5.333169 4.704951 14.969812 16.936488 16.359514 0.000000 2.551386 2.504163 3.300668 8.550316 7.077986 9.603184 11.040258 6.140345 12.150918 4.619443 13.566786 3.985680 14.686976 15.703726 2.181421 1.097949 8.807026 8.827675 6.990991 7.015248 9.560165 9.539233 11.240657 11.256059 6.524273 6.494163 12.108744 12.121450 4.519137 4.477562 13.746410 13.708723 4.457980 4.486833 14.738141 16.523889 15.820659 1.829907 0.000000 2.9659554 0.0513490 0.0511469 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 192 192 192 192 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10011 NPrTT= 48906 LenC2= 7638 LenP2D= 23968. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 1.21D-03 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -671.675578304455 -671.723296986748 -0.047718682292 -671.941283474423 -0.217986487676 -671.079740916046 0.861542558377 -671.998524684386 -0.918783768339 -672.089667099305 -0.091142414919 -672.091878594809 -0.002211495504 -672.092035010227 -0.000156415417 -672.092057537282 -0.000022527056 -672.092058990286 -0.000001453004 -672.092059187245 -0.000000196959 -672.092059211287 -0.000000024042 -672.092059213422 -0.000000002135 -672.092059213668 -0.000000000246 -672.092059213676 -0.000000000007 -672.092059214 15 6.604263687913e+02 -3.497796916124e+03 1.196063399899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387167. IVT= 149659 IEndB= 149659 NGot= 939524096 MDV= 707636282 LenX= 707636282 LenY= 707592992 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.96242047e-01 1.54566704e-01 -7.25936190e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021092846 -0.010680913 0.005032787 -0.011797112 0.001113410 -0.018380585 0.019574475 -0.006533281 0.068759393 -0.000484671 0.006110517 0.001150425 -0.000033317 -0.005458129 -0.000371769 0.000421005 -0.006111322 -0.001022158 -0.000113465 0.006050286 0.001169274 -0.000639328 0.003117486 0.001129538 -0.000313035 -0.004028912 -0.001013440 0.000637922 0.000103872 0.003453370 -0.000607887 -0.003393225 0.000364220 -0.000157194 -0.001325108 -0.005510036 -0.014714044 -0.005627610 0.005616064 0.021947072 0.005093244 -0.008443038 -0.015602058 0.008997035 -0.053393901 0.008108159 0.027842473 -0.009087100 0.000081487 0.000371763 -0.002007925 -0.000120750 -0.000220776 0.001901194 -0.000014800 0.000158134 -0.002024202 -0.000148975 -0.000670284 0.001486757 -0.000092140 -0.000440919 0.001882426 0.000077625 0.000259024 -0.001957317 0.000141422 0.000405582 -0.001894540 0.000031160 -0.000439364 0.002044028 0.000342257 -0.000000064 0.001298583 0.000224900 0.000290711 -0.001658488 0.000108177 -0.000289131 -0.001255723 -0.000116735 -0.000290741 0.001979361 0.000384956 -0.003333349 -0.001375380 -0.000263043 -0.002623252 -0.002437905 0.001423989 0.001636316 0.000183652 -0.002945897 0.000587516 0.001759467 0.006717232 -0.002338236 0.002991816 0.002725344 -0.001136890 0.001089805 0.002394133 0.004797502 0.004415684 0.007973554 0.009302328 0.004872283 -0.003791407 -0.010120083 -0.008676966 -0.001297131 -0.006150752 0.000795604 0.001030966 -0.005024856 0.007134743 0.068759393 0.010164904 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -672.105023929448 -672.105051189904 -0.000027260456 -672.105050850355 0.000000339550 -672.105051298007 -0.000000447652 -672.105051339369 -0.000000041362 -672.105051346921 -0.000000007552 -672.105051347524 -0.000000000603 -672.105051347539 -0.000000000015 -672.105051347550 -0.000000000011 -672.105051348 9 6.597386249550e+02 -3.467346666522e+03 1.181232719538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387167. IVT= 149659 IEndB= 149659 NGot= 939524096 MDV= 707636282 LenX= 707636282 LenY= 707592992 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818143 -18.775057 -10.046271 -9.971669 -9.961059 -9.904813 -9.902331 -9.901668 -9.894950 -9.894863 -9.891628 -9.891385 -9.890147 -9.890033 -9.887813 -1.020370 -0.943796 -0.768305 -0.741523 -0.730582 -0.711478 -0.688147 -0.667833 -0.643315 -0.610950 -0.574985 -0.538637 -0.522154 -0.515270 -0.508357 -0.491575 -0.467500 -0.442334 -0.431933 -0.424896 -0.420809 -0.407557 -0.397451 -0.393147 -0.388197 -0.376158 -0.371816 -0.367594 -0.351254 -0.342145 -0.338375 -0.332842 -0.319396 -0.311768 -0.306514 -0.299132 -0.294881 -0.290559 -0.283441 -0.281579 -0.276817 -0.274857 -0.260664 -0.259558 -0.249756 -0.237732 -0.219471 -0.102239 -0.021083 -0.019417 0.038635 0.043713 0.048710 0.059521 0.078239 0.082797 0.090181 0.097765 0.104547 0.112922 0.117779 0.119082 0.129177 0.131771 0.135832 0.138817 0.145089 0.148793 0.152557 0.155994 0.163058 0.170156 0.172347 0.173988 0.178599 0.185226 0.188089 0.190492 0.194159 0.196975 0.203517 0.213927 0.224014 0.225993 0.228790 0.229730 0.239639 0.249918 0.260810 0.264178 0.272404 0.285963 0.292976 0.297327 0.298692 0.302007 0.304349 0.309512 0.315644 0.319381 0.328421 0.338001 0.342642 0.352038 0.360129 0.368569 0.373928 0.379185 0.384563 0.393770 0.418503 0.419462 0.426305 0.432856 0.440888 0.452054 0.454276 0.463567 0.471567 0.482303 0.488819 0.500520 0.505085 0.513735 0.526718 0.528486 0.542470 0.549039 0.566680 0.593638 0.609864 0.642777 0.674504 0.714011 0.758628 0.767960 0.811012 0.827222 0.836029 0.857752 0.875396 0.880639 0.892213 0.914497 0.945915 0.951891 0.968929 0.975983 0.984534 0.993753 1.001807 1.015827 1.021513 1.032807 1.057581 1.088411 1.095651 1.121903 1.127431 1.135187 1.156772 1.164373 1.166403 1.169943 1.178086 1.194961 1.209455 1.224850 1.283895 1.317070 1.351962 1.374980 1.444232 1.540051 1.625627 1.704862 6.180817 22.352189 22.417470 22.481195 22.531340 22.563760 22.566910 22.599641 22.631549 22.656544 22.671720 22.681135 22.687313 22.694541 41.492089 41.508425 29.115828 29.117157 15.957772 15.956679 15.958711 15.957219 15.957191 15.958214 15.957574 15.958114 15.958110 15.958327 15.958565 15.957567 15.957038 2.488875 2.818887 0.894669 1.322946 1.362693 1.407479 1.417356 1.386376 1.464004 1.523761 1.544908 1.466091 1.246411 1.200496 1.636408 1.238164 1.299348 1.253053 1.031713 1.382659 1.073673 1.089410 1.424465 1.350524 1.144907 1.147568 1.142707 1.295600 1.187861 1.203816 1.415444 1.365986 1.233783 1.612767 1.300503 1.330441 1.262480 1.109459 1.179967 1.057770 1.066963 1.773995 1.456054 1.471369 0.898130 2.065786 1.137526 1.723134 1.800901 1.314510 1.973164 0.454624 0.277487 0.740810 0.926701 1.008918 1.109015 1.022464 1.076317 1.156938 1.381883 1.214492 1.099031 1.167972 1.190471 1.111465 1.272789 1.040717 1.305364 1.208390 1.112927 1.246393 1.251460 1.369005 1.288985 1.190978 1.174355 1.084869 1.210288 1.472125 1.424313 1.621734 1.311409 1.490096 1.554536 1.492490 1.195057 1.332751 1.499392 1.503395 1.316328 1.302366 1.720267 1.221444 1.178786 1.124383 1.122716 1.177997 1.513403 1.417625 1.655180 1.749003 1.854520 1.543439 1.758722 1.556528 1.639597 1.736345 1.798649 1.872343 1.676903 1.844873 1.875737 1.705358 1.744861 2.153631 1.346403 1.944879 1.904808 2.133026 2.649759 1.947559 2.642394 1.590236 2.245352 1.910084 1.526763 1.479618 2.223582 2.260335 2.240783 2.569951 2.204579 2.623628 1.994559 2.403315 2.803226 2.783372 2.926604 2.921749 2.889240 2.784218 2.786644 2.999735 3.027209 3.130692 2.423674 3.111633 3.012224 3.039793 2.813963 3.014365 2.966459 2.540486 2.596171 2.650808 2.586493 2.580506 2.603926 2.653564 2.587656 2.562968 2.569188 2.584449 2.631731 2.840137 2.728678 2.724365 2.759639 2.850539 2.874641 2.801918 2.842522 2.881835 5.165443 4.942906 3.051309 57.395683 57.400194 57.410623 57.411952 57.384690 57.411007 57.409973 57.403107 57.390603 57.379563 57.374101 57.373060 57.391884 105.847565 105.845862 6.597386249550D+02 PT2768.500S 2018-01-24T12:33:23.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Br O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.052509 -0.234971 -0.185587 -0.392891 -0.391454 -0.394136 -0.382757 -0.392184 -0.389808 -0.380654 -0.460315 -0.331397 -0.028543 -0.620412 0.341313 -0.814650 0.199025 0.200752 0.200461 0.205162 0.199498 0.200018 0.199278 0.195839 0.205552 0.199426 0.212304 0.197992 0.241173 0.211398 0.208394 0.205228 0.227809 0.233596 0.219009 0.217819 0.223339 0.294803 0.308061 0.00000 -9.90481 -9.90233 -9.90167 -9.89495 -9.89486 -9.89163 -9.89139 -9.89015 -9.89003 -9.88781 -1.02037 -0.94380 -0.76830 -0.74152 -0.73058 -0.71148 -0.68815 -0.66783 -0.64331 -0.61095 -0.57498 -0.53864 -0.52215 -0.51527 -0.50836 -0.49158 -0.46750 -0.44233 -0.43193 -0.42490 -0.42081 -0.40756 -0.39745 -0.39315 -0.38820 -0.37616 -0.37182 -0.36759 -0.35125 -0.34214 -0.33837 -0.33284 -0.31940 -0.31177 -0.30651 -0.29913 -0.29488 -0.29056 -0.28344 -0.28158 -0.27682 -0.27486 -0.26066 -0.25956 -0.24976 -0.23773 -0.21947 -0.10224 -0.02108 -0.01942 0.03863 0.04371 0.04871 0.05952 0.07824 0.08280 0.09018 0.09776 0.10455 0.11292 0.11778 0.11908 0.12918 0.13177 0.13583 0.13882 0.14509 0.14879 0.15256 0.15599 0.16306 0.17016 0.17235 0.17399 0.17860 0.18523 0.18809 0.19049 0.19416 0.19698 0.20352 0.21393 0.22401 0.22599 0.22879 0.22973 0.23964 0.24992 0.26081 0.26418 0.27240 0.28596 0.29298 0.29733 0.29869 0.30201 0.30435 0.30951 0.31564 0.31938 0.32842 0.33800 0.34264 0.35204 0.36013 0.36857 0.37393 0.37919 0.38456 0.39377 0.41850 0.41946 0.42631 0.43286 0.44089 0.45205 0.45428 0.46357 0.47157 0.48230 0.48882 0.50052 0.50509 0.51374 0.52672 0.52849 0.54247 0.54904 0.56668 0.59364 0.60986 0.64278 0.67450 0.71401 0.75863 0.76796 0.81101 0.82722 0.83603 0.85775 0.87540 0.88064 0.89221 0.91450 0.94591 0.95189 0.96893 0.97598 0.98453 0.99375 1.00181 1.01583 1.02151 1.03281 1.05758 1.08841 1.09565 1.12190 1.12743 1.13519 1.15677 1.16437 1.16640 1.16994 1.17809 1.19496 1.20946 1.22485 1.28389 1.31707 1.35196 1.37498 1.44423 1.54005 1.62563 1.70486 6.18082 22.35219 22.41747 22.48120 22.53134 22.56376 22.56691 22.59964 22.63155 22.65654 22.67172 22.68113 22.68731 22.69454 41.49209 41.50842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 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0.00033 -0.07287 -0.20402 0.01192 0.09307 0.02779 -0.34099 0.17871 0.01365 -0.05436 0.13682 0.02007 -0.02491 0.02122 -0.15649 -0.11962 0.16932 0.04950 0.88048 -1.57205 0.36283 -0.42077 0.14220 -0.05154 -0.55033 0.19227 0.17353 -0.06044 -0.03355 -0.65820 0.09919 -0.01527 -0.20859 -0.32998 0.48306 -0.02912 0.19548 0.12389 -0.02495 -0.09122 -0.19676 -0.02502 -0.59593 -0.58788 -0.45247 0.10268 0.29947 0.65199 0.57814 0.50715 0.62377 0.24873 0.54395 0.63583 0.72805 -0.07451 0.30716 -0.43619 -0.22551 -0.08813 -0.21139 0.45177 -0.22628 0.29232 -0.03765 -0.17105 0.12372 -0.18827 -0.01483 0.00106 -0.19305 0.01377 -0.14761 0.03323 -0.12644 0.00853 0.09002 -0.09232 0.35067 0.26956 -0.31439 0.36627 -0.13276 0.00768 -0.09314 0.69923 0.10514 -0.07734 -0.01117 -0.21226 0.15795 -0.14140 0.07700 0.26306 -0.75371 -0.36460 -0.63669 -0.79202 0.59110 -0.09857 0.25000 0.40190 -0.34341 0.09954 -1.17429 -0.31559 0.01813 0.28312 -0.02205 -1.75233 -1.26592 0.39468 -0.14214 0.12869 -0.07061 0.11857 -0.00238 -0.01145 0.09513 0.37251 -0.19532 0.60176 -0.53040 -0.05952 -0.32624 -0.17655 -0.14054 -0.05388 0.08670 -0.15510 0.03229 -0.09418 -0.00625 -0.02616 -0.01513 -0.11495 -0.01991 -0.00351 0.00631 0.01019 -0.00666 0.00075 -0.00216 0.00017 -0.03778 0.00771 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.21570 0.76981 1.09248 1.17851 1.37017 0.33864 0.39678 0.54760 0.02500 0.02032 0.02500 1.13242 0.85927 0.95413 0.89089 1.08636 1.17790 1.14701 0.28810 0.39435 0.30614 1.13255 0.85914 0.97825 0.85969 1.20903 1.07353 1.08734 0.39150 0.37950 0.25432 1.17431 0.81421 0.72354 0.61970 0.85846 0.87808 0.91536 0.04895 0.14264 0.20743 1.17431 0.81422 0.72364 0.62109 0.85637 0.87784 0.91766 0.04711 0.13957 0.21242 1.17431 0.81421 0.72349 0.62010 0.85822 0.87802 0.91555 0.04895 0.14268 0.20973 1.17431 0.81422 0.72380 0.61869 0.85873 0.87813 0.91503 0.04701 0.14134 0.20183 1.17430 0.81424 0.72258 0.62624 0.85282 0.88099 0.91974 0.04765 0.14128 0.19481 1.17432 0.81423 0.72527 0.61654 0.84952 0.87910 0.91899 0.03837 0.13963 0.22559 1.17428 0.81422 0.72598 0.61361 0.85009 0.88281 0.93509 0.03801 0.13503 0.20951 1.17429 0.81421 0.72623 0.64942 0.86330 0.88240 0.92251 0.07947 0.13793 0.20711 1.17445 0.81410 0.74871 0.63584 0.73074 0.85375 0.98762 0.03362 0.12047 0.21539 1.17452 0.81412 0.76242 0.44641 0.87577 0.80636 0.87747 0.02850 0.14283 0.10631 1.17446 0.81429 0.75424 0.58509 0.89532 0.83285 0.88016 0.18074 0.27870 0.20220 1.17464 0.81408 0.81020 0.20039 0.84578 0.77654 0.81754 0.03146 0.14072 0.03971 1.17440 0.81412 0.72478 0.87974 0.77909 0.84313 0.99172 0.10192 0.17315 0.28880 0.51377 0.29216 0.51370 0.29012 0.51368 0.28996 0.51357 0.28594 0.51369 0.29151 0.51374 0.29028 0.51388 0.29026 0.51354 0.29507 0.51310 0.28379 0.51346 0.29347 0.51355 0.27410 0.51383 0.29100 0.51184 0.25615 0.51210 0.27720 0.51304 0.28166 0.50997 0.29157 0.51520 0.25542 0.50975 0.25408 0.51559 0.27242 0.51324 0.27276 0.51301 0.26969 0.50481 0.19258 0.50531 0.19365 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Br O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.019982 -0.236578 -0.224855 -0.382691 -0.384224 -0.385266 -0.373081 -0.374638 -0.381565 -0.378629 -0.456863 -0.314693 -0.034698 -0.598053 0.348926 -0.770849 0.194062 0.196176 0.196359 0.200485 0.194804 0.195984 0.195862 0.191386 0.203113 0.193072 0.212350 0.195165 0.232012 0.210696 0.205296 0.198460 0.229387 0.236169 0.211995 0.213996 0.217296 0.302608 0.301041 0.00000 7.57443831e-01 3.07290915e-01 -5.54351913e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9252 0.7811 -1.4090 2.5104 -137.0138 -104.8739 -112.9661 -7.4786 6.7581 2.3566 -18.7292 13.4107 5.3185 -7.4786 6.7581 2.3566 236.2746 -12.0118 -42.4730 13.9959 59.9722 -38.1737 87.0714 -5.7581 -7.0757 3.7631 -22877.4928 -379.6932 -383.4831 -25.3717 198.7583 28.9514 -23.9650 251.9674 -23.2115 -3375.6240 -3642.4836 -110.5368 130.8280 64.5349 10.7528 0 -672.1050513 3.777E-9 9.527E-6 -13.9247213,9.970538,3.9541833,-5.5601278,5.0245098,1.7520683 C01 [X(C13H23Br1O2)] 0.7574438 0.3072909 -0.5543519 @ -0.000004114 -0.000014582 0.000007527 -0.000012851 0.000025428 0.000013472 -0.000014006 0.000011350 -0.000021939 0.000002572 0.000003745 0.000001435 -0.000007381 -0.000005986 -0.000004306 0.000000096 -0.000003606 -0.000002656 0.000001753 0.000008407 -0.000002394 0.000002755 0.000010052 0.000005869 0.000006023 -0.000006093 -0.000002586 -0.000003909 -0.000019272 -0.000006575 -0.000010223 0.000000476 0.000000587 0.000013724 -0.000012937 0.000005150 0.000014130 0.000016187 -0.000008954 -0.000026172 0.000000734 0.000011935 0.000037754 -0.000037003 0.000025542 -0.000013084 0.000007394 -0.000006719 0.000000094 -0.000002645 0.000004292 0.000000471 0.000002207 0.000005711 -0.000002253 -0.000004515 -0.000001052 0.000001759 0.000004306 -0.000003139 0.000000892 0.000004575 -0.000005010 -0.000002106 -0.000002976 -0.000003294 0.000000976 -0.000001105 0.000001727 -0.000000379 0.000003106 0.000003830 -0.000000294 0.000001920 0.000007077 0.000000690 -0.000008838 0.000007403 0.000000503 0.000001204 -0.000006300 -0.000000901 0.000006866 -0.000006292 -0.000003857 0.000006259 0.000000568 0.000001136 -0.000000939 0.000003242 -0.000001587 -0.000001206 -0.000001161 0.000003720 0.000002805 -0.000001470 -0.000010082 -0.000007824 0.000008835 -0.000000133 0.000000747 0.000012862 -0.000003206 0.000006078 -0.000009058 0.000011649 -0.000000115 -0.000020040 0.000010851 -0.000002290 -0.000011460 0.000005628 0.000006973 -0.000005043 -0.000000640 0.000001113 0.000002383 268.0418999999998 AuxInfo=1/0/N:14,13,11,9,7,6,4,5,8,10,12,16,15,1,3,2/CRV:1.3,2.3,13.3,15.1/rA:39BrOO1CCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s8;s9;s2s10;s11;s13;s2s3;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000244469 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H23BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.0418999999998 0 1 AuxInfo=1/0/N:14,13,11,9,7,6,4,5,8,10,12,16,15,1,3,2/CRV:1.3,2.3,13.3,15.1/rA:39BrOO1CCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s8;s9;s2s10;s11;s13;s2s3;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31009.inp" -scrdir="/scratch/" chk=000244469-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000244469 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000033 0.092806 0.027662 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.966333e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 954.2702693615 207 471 207 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.0418999999998 AuxInfo=1/0/N:14,13,11,9,7,6,4,5,8,10,12,16,15,1,3,2/CRV:1.3,2.3,13.3,15.1/rA:39BrOO1CCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s8;s9;s2s10;s11;s13;s2s3;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.493245 0.000000 3.674181 2.339881 0.000000 9.810722 6.415917 6.857690 0.000000 8.496939 5.074981 5.583544 1.545182 0.000000 11.070532 7.655596 8.016362 1.545335 2.581054 0.000000 12.379975 8.981723 9.315464 2.580623 3.963450 1.545302 0.000000 7.253165 3.873383 4.544349 2.578092 1.545497 3.961993 5.158709 0.000000 13.645588 10.235407 10.517929 3.962713 5.161032 2.579981 1.545034 6.505017 0.000000 5.935803 2.501573 3.381716 3.958444 2.574892 5.155945 6.502328 1.547170 7.735921 0.000000 14.954198 11.555492 11.826918 5.161838 6.509665 3.966148 2.581227 7.739911 1.552621 9.068615 0.000000 4.757468 1.498282 2.787467 5.121426 3.929834 6.471536 7.701997 2.543393 9.034473 1.533623 10.283155 0.000000 16.191826 12.788887 13.011533 6.476050 7.714302 5.133499 3.930396 9.039587 2.554114 10.289064 1.514087 11.576145 0.000000 17.257184 13.814307 14.174145 7.522284 8.760937 6.196178 4.988707 10.077276 3.656654 11.327086 2.554763 12.606883 1.357081 0.000000 2.913892 1.389337 1.252217 7.101466 5.735764 8.279687 9.630398 4.635047 10.839598 3.255656 12.182587 2.456477 13.375271 14.472785 0.000000 2.027634 2.385009 2.459872 8.469427 7.041138 9.581895 10.982948 6.018023 12.138276 4.550599 13.523888 3.782316 14.674168 15.748554 1.516157 0.000000 9.988725 6.579262 7.317698 1.110257 2.180238 2.179914 2.808175 2.805154 4.251322 4.247935 5.277533 5.233266 6.663826 7.578932 7.433918 8.784826 0.000000 9.858236 6.607949 6.756007 1.110064 2.180115 2.179740 2.809268 2.807203 4.249047 4.247165 5.278248 5.241576 6.641687 7.770032 7.166306 8.610193 1.776370 0.000000 8.652337 5.182112 6.012815 2.180410 1.109890 2.809738 4.251381 2.180543 5.280128 2.803439 6.690063 4.218978 7.805845 8.749895 5.964051 7.125203 2.536412 3.095738 0.000000 8.498448 5.215694 5.312223 2.180354 1.109704 2.812244 4.253854 2.179842 5.281096 2.799677 6.692833 4.225824 7.789766 8.918744 5.624358 6.906597 3.095786 2.534174 1.776680 0.000000 11.075294 7.752821 7.833161 2.180248 2.810799 1.110152 2.179822 4.252215 2.806039 5.274550 4.254905 6.658605 5.240737 6.412139 8.206240 9.486777 3.095570 2.534281 3.134256 2.585267 0.000000 11.190289 7.727061 8.321071 2.180522 2.809523 1.110023 2.180119 4.250173 2.810482 5.273808 4.255682 6.651143 5.269936 6.180442 8.439452 9.643837 2.536225 3.095525 2.581124 3.135785 1.776044 0.000000 12.522822 9.100200 9.660778 2.811491 4.252400 2.180385 1.110161 5.277574 2.180367 6.683562 2.805506 7.778364 4.231595 5.072072 9.879341 11.228828 2.581785 3.136597 4.444181 4.788856 3.095581 2.534170 0.000000 12.416663 9.118826 9.240706 2.807964 4.251017 2.180776 1.110350 5.275522 2.179633 6.681215 2.808234 7.780936 4.200121 5.356615 9.677826 11.091526 3.128836 2.579137 4.785516 4.446582 2.537162 3.096087 1.776201 0.000000 7.320729 4.186736 4.393324 2.803390 2.178404 4.246770 5.273303 1.109544 6.680114 2.184381 7.814568 2.779917 9.155740 10.260147 4.737408 6.218135 3.125110 2.574784 3.094282 2.533175 4.441899 4.781722 5.453808 5.153896 0.000000 7.495521 4.141090 5.216425 2.806076 2.178907 4.247274 5.274287 1.110143 6.681967 2.185821 7.815272 2.766242 9.172248 10.116447 5.132913 6.456509 2.575143 3.132511 2.532397 3.094290 4.784150 4.439094 5.156912 5.452510 1.778378 0.000000 13.751769 10.298086 10.759143 4.259315 5.287204 2.815099 2.184908 6.693602 1.108343 7.823722 2.182350 9.173401 2.806833 3.620020 10.970162 12.195229 4.454960 4.790982 5.170874 5.466325 3.132346 2.589767 2.542458 3.098175 7.040755 6.815993 0.000000 13.652097 10.311594 10.380902 4.252864 5.283545 2.813616 2.180824 6.688095 1.109967 7.818925 2.185486 9.171817 2.763311 4.012602 10.786471 12.066911 4.787693 4.440683 5.465704 5.167808 2.582569 3.142145 3.096329 2.532388 6.806347 7.037642 1.775971 0.000000 5.920541 2.764063 2.890075 4.258430 2.821818 5.293127 6.697060 2.184033 7.833896 1.106434 9.215575 2.166669 10.362778 11.467606 3.039123 4.329071 4.792207 4.443420 3.153941 2.591591 5.176788 5.477366 7.049527 6.816247 2.528655 3.099949 7.966882 7.759240 0.000000 6.149453 2.706438 4.043656 4.252751 2.808903 5.279762 6.687819 2.186032 7.821671 1.107210 9.205093 2.167151 10.363705 11.324921 3.635049 4.671611 4.448697 4.786758 2.580979 3.126552 5.457765 5.162091 6.814338 7.038750 3.100561 2.545201 7.751814 7.947847 1.785887 0.000000 15.094855 11.668313 12.124017 5.304678 6.708248 4.269790 2.833574 7.843033 2.190031 9.219336 1.107537 10.363734 2.158656 2.681696 12.401434 13.743170 5.185618 5.489799 6.826618 7.062209 4.802249 4.453421 2.603891 3.166064 7.965656 7.760686 2.527735 3.101428 9.493888 9.312751 0.000000 14.947000 11.624583 11.734609 5.240854 6.653730 4.223742 2.774899 7.779089 2.173453 9.161079 1.111304 10.302824 2.154512 3.246046 12.184943 13.577929 5.411826 5.120321 7.008372 6.787481 4.426841 4.762853 3.087514 2.541296 7.694970 7.893956 3.088318 2.539337 9.269710 9.427471 1.780639 0.000000 5.072963 2.056145 3.772018 5.292178 4.260905 6.696071 7.831934 2.826743 9.210423 2.197072 10.391874 1.102383 11.728767 12.686061 3.269227 4.400753 5.169338 5.480897 4.441556 4.797011 7.052438 6.812536 7.751003 7.958494 3.167383 2.594318 9.305855 9.475043 3.099079 2.530403 10.354614 10.445312 0.000000 4.783396 2.124275 2.462922 5.299951 4.268276 6.706946 7.842914 2.828750 9.221809 2.191124 10.404203 1.105081 11.729217 12.816868 2.567939 4.017398 5.477828 5.185217 4.798126 4.457163 6.832062 7.056061 7.966386 7.764340 2.610466 3.155694 9.487676 9.314308 2.512885 3.096123 10.524442 10.305418 1.812327 0.000000 16.273947 12.926281 12.979900 6.735549 7.875194 5.335178 4.299311 9.249383 2.868723 10.428862 2.224401 11.760129 1.102522 2.121477 13.410032 14.692132 7.090636 6.844819 8.007769 7.794111 5.209077 5.528835 4.835722 4.472158 9.326344 9.508338 3.201108 2.626776 10.385281 10.534360 3.121774 2.586754 12.011881 11.879449 0.000000 18.142712 14.707245 15.021234 8.472495 9.651865 7.087143 5.959737 11.014582 4.542888 12.217238 3.550133 13.536537 2.146401 1.096016 15.331483 16.581101 8.584959 8.729140 9.609198 9.741334 7.203219 7.028790 6.116658 6.321394 11.209948 11.097918 4.440212 4.723270 12.307254 12.189663 3.774495 4.165974 13.650506 13.757605 2.465410 0.000000 17.337321 13.871319 14.383906 7.598745 8.882926 6.380602 5.119170 10.125649 3.983247 11.414740 2.827858 12.636499 2.145554 1.097500 14.618570 15.897573 7.494081 7.891275 8.830303 9.172254 6.772745 6.307057 4.960799 5.544636 10.343369 10.044143 3.857736 4.586003 11.658701 11.380857 2.496767 3.559659 12.620009 12.877300 3.111235 1.867873 0.000000 2.549039 3.304521 2.652716 8.981173 7.538068 10.010141 11.432627 6.634360 12.524561 5.177110 13.933307 4.586893 15.029877 16.142367 2.162626 1.097298 9.406896 9.078771 7.658412 7.249815 9.798157 10.101054 11.770845 11.509606 6.769683 7.202202 12.604462 12.359367 4.738264 5.342117 14.230374 13.964827 5.333169 4.704951 14.969811 16.936487 16.359513 0.000000 2.551386 2.504162 3.300668 8.550315 7.077985 9.603184 11.040258 6.140344 12.150917 4.619442 13.566785 3.985680 14.686976 15.703726 2.181421 1.097949 8.807026 8.827674 6.990991 7.015247 9.560164 9.539233 11.240657 11.256058 6.524273 6.494163 12.108743 12.121450 4.519137 4.477562 13.746410 13.708723 4.457979 4.486833 14.738140 16.523888 15.820658 1.829907 0.000000 C13H23BrO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.0418999999998 AuxInfo=1/0/N:14,13,11,9,7,6,4,5,8,10,12,16,15,1,3,2/CRV:1.3,2.3,13.3,15.1/rA:39BrOO1CCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s8;s9;s2s10;s11;s13;s2s3;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9659550 0.0513490 0.0511469 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10011 NPrTT= 48906 LenC2= 7638 LenP2D= 23968. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 1.21D-03 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 191 191 192 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -671.702670410502 -671.686747575419 0.015922835083 -671.886987339745 -0.200239764326 -671.373946551572 0.513040788173 -672.065696084700 -0.691749533128 -672.101159743824 -0.035463659123 -672.104878794631 -0.003719050807 -672.105041248548 -0.000162453917 -672.105054254380 -0.000013005832 -672.105056232081 -0.000001977701 -672.105056432054 -0.000000199973 -672.105056448681 -0.000000016627 -672.105056451021 -0.000000002340 -672.105056451085 -0.000000000064 -672.105056451086 -0.000000000001 -672.105056451 15 6.597386082608e+02 -3.467346584235e+03 1.181232650162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=236387515. IVT= 150007 IEndB= 150007 NGot= 939524096 MDV= 707635934 LenX= 707635934 LenY= 707592644 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523495 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=236249114. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 118 vectors produced by pass 0 Test12= 8.99D-15 1.00D-09 XBig12= 2.14D+02 6.71D+00. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.99D-15 1.00D-09 XBig12= 5.25D+01 2.59D+00. 117 vectors produced by pass 2 Test12= 8.99D-15 1.00D-09 XBig12= 1.67D-01 7.39D-02. 116 vectors produced by pass 3 Test12= 8.99D-15 1.00D-09 XBig12= 5.61D-05 1.17D-03. 53 vectors produced by pass 4 Test12= 8.99D-15 1.00D-09 XBig12= 4.57D-09 1.08D-05. 3 vectors produced by pass 5 Test12= 8.99D-15 1.00D-09 XBig12= 4.51D-13 8.28D-08. 1 vectors produced by pass 6 Test12= 8.99D-15 1.00D-09 XBig12= 2.47D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.74D-15 Solved reduced A of dimension 525 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.142 3.296 133.386 -12.353 0.796 122.978 290.882 7.196 240.087 -26.420 21.321 227.423 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1918.100S 2018-01-24T12:41:33.000+01:00 -18.81815 -18.77505 -10.04627 -9.97167 -9.96106 -9.90481 -9.90233 -9.90167 -9.89495 -9.89487 -9.89163 -9.89139 -9.89015 -9.89004 -9.88781 -1.02037 -0.94380 -0.76830 -0.74152 -0.73058 -0.71148 -0.68815 -0.66783 -0.64332 -0.61095 -0.57499 -0.53864 -0.52216 -0.51527 -0.50836 -0.49157 -0.46750 -0.44234 -0.43193 -0.42490 -0.42081 -0.40756 -0.39745 -0.39315 -0.38820 -0.37616 -0.37182 -0.36760 -0.35126 -0.34215 -0.33838 -0.33284 -0.31940 -0.31177 -0.30651 -0.29913 -0.29488 -0.29056 -0.28344 -0.28158 -0.27682 -0.27486 -0.26066 -0.25956 -0.24975 -0.23773 -0.21947 -0.10224 -0.02109 -0.01942 0.03862 0.04364 0.04871 0.05951 0.07824 0.08279 0.09017 0.09776 0.10454 0.11292 0.11778 0.11908 0.12918 0.13177 0.13583 0.13881 0.14509 0.14879 0.15256 0.15600 0.16306 0.17015 0.17234 0.17398 0.17860 0.18523 0.18809 0.19049 0.19416 0.19697 0.20351 0.21393 0.22401 0.22598 0.22878 0.22973 0.23964 0.24992 0.26081 0.26417 0.27239 0.28596 0.29298 0.29732 0.29869 0.30200 0.30435 0.30951 0.31565 0.31938 0.32842 0.33800 0.34266 0.35203 0.36013 0.36857 0.37392 0.37920 0.38457 0.39376 0.41851 0.41945 0.42631 0.43284 0.44088 0.45205 0.45431 0.46359 0.47159 0.48231 0.48882 0.50053 0.50508 0.51373 0.52671 0.52848 0.54247 0.54904 0.56668 0.59363 0.60987 0.64279 0.67451 0.71401 0.75862 0.76795 0.81101 0.82722 0.83603 0.85775 0.87540 0.88064 0.89222 0.91450 0.94591 0.95189 0.96893 0.97598 0.98453 0.99375 1.00181 1.01583 1.02151 1.03281 1.05758 1.08842 1.09566 1.12190 1.12743 1.13518 1.15677 1.16437 1.16640 1.16995 1.17809 1.19495 1.20946 1.22484 1.28389 1.31707 1.35196 1.37499 1.44424 1.54006 1.62562 1.70485 6.18084 22.35219 22.41747 22.48119 22.53134 22.56377 22.56691 22.59964 22.63155 22.65654 22.67172 22.68113 22.68731 22.69454 41.49208 41.50843 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Br O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.019969 -0.236571 -0.224834 -0.382687 -0.384210 -0.385264 -0.373093 -0.374655 -0.381585 -0.378599 -0.456776 -0.314814 -0.034734 -0.598064 0.348914 -0.770833 0.194061 0.196172 0.196354 0.200480 0.194804 0.195982 0.195863 0.191382 0.203116 0.193077 0.212348 0.195170 0.232022 0.210683 0.205282 0.198447 0.229417 0.236216 0.212007 0.213994 0.217305 0.302608 0.301046 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O O C C C C C C C C C C C C C 0.019969 -0.236571 -0.224834 0.007546 0.012624 0.005522 0.014152 0.021539 0.025933 0.064106 -0.053047 0.150819 0.177273 -0.166765 0.348914 -0.167179 0.00000 7.65131493e-01 -1.36938474e-01 -6.09322807e-01 2.37141804e+02 3.29641190e+00 1.33385641e+02 -1.23525086e+01 7.95909024e-01 1.22977967e+02 -16.7174 -0.0006 -0.0002 0.0008 2.5150 3.4551 12.2631 17.6128 25.6241 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3362 17.5119 24.8056 25.5788 38.9248 51.6765 58.7285 65.5343 86.8709 102.7722 112.6603 119.2984 131.6684 144.9502 152.7492 188.1617 209.9251 271.6530 300.4972 317.6730 384.3813 399.9027 445.7005 474.4513 500.8988 506.7412 637.1746 640.7085 719.2631 724.8503 726.6890 742.6010 765.8138 784.7414 816.9921 873.8733 898.1018 917.9184 938.2773 943.8569 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